[5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate

C16H15ClFNO6 — CID 140834404

IUPAC[5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C16H15ClFNO6/c1-4-23-15(22)19-14-12(24-8(2)20)13(21)16(3,25-14)9-5-6-10(17)11(18)7-9/h5-7H,4H2,1-3H3,(H,19,22)
InChIKeyAULUMJPJORQGSG-UHFFFAOYSA-N
MW371.75 g/mol
LogP2.77
Rot. Bonds4

About [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate

[5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834404) has the molecular formula C16H15ClFNO6 and a molecular weight of 371.75 g/mol. Its IUPAC name is [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834404
Molecular FormulaC16H15ClFNO6
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Name[5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C16H15ClFNO6/c1-4-23-15(22)19-14-12(24-8(2)20)13(21)16(3,25-14)9-5-6-10(17)11(18)7-9/h5-7H,4H2,1-3H3,(H,19,22)
InChIKeyAULUMJPJORQGSG-UHFFFAOYSA-N
XLogP2.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834404) is [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate is CCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is AULUMJPJORQGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO6/c1-4-23-15(22)19-14-12(24-8(2)20)13(21)16(3,25-14)9-5-6-10(17)11(18)7-9/h5-7H,4H2,1-3H3,(H,19,22).
What are the key properties of [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 371.75 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).